4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one

C15H10ClF3N2O4S — CID 72704015

IUPAC4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CS(=O)(=O)c2cccnc2N1Cc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2O4S/c16-10-4-3-9(6-11(10)25-15(17,18)19)7-21-13(22)8-26(23,24)12-2-1-5-20-14(12)21/h1-6H,7-8H2
InChIKeyITMXBFPPKCNHHZ-UHFFFAOYSA-N
MW406.77 g/mol
LogP2.95
Rot. Bonds3

About 4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one

4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 72704015) has the molecular formula C15H10ClF3N2O4S and a molecular weight of 406.77 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
PubChem CID72704015
Molecular FormulaC15H10ClF3N2O4S
Molecular Weight406.77 g/mol
Exact Mass406.00
IUPAC Name4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CS(=O)(=O)c2cccnc2N1Cc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2O4S/c16-10-4-3-9(6-11(10)25-15(17,18)19)7-21-13(22)8-26(23,24)12-2-1-5-20-14(12)21/h1-6H,7-8H2
InChIKeyITMXBFPPKCNHHZ-UHFFFAOYSA-N
XLogP2.95
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one (CID 72704015) is 4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one is O=C1CS(=O)(=O)c2cccnc2N1Cc1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is ITMXBFPPKCNHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O4S/c16-10-4-3-9(6-11(10)25-15(17,18)19)7-21-13(22)8-26(23,24)12-2-1-5-20-14(12)21/h1-6H,7-8H2.
What are the key properties of 4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one?
4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 406.77 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 72704015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).